(5-Amino-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)(furan-2-yl)-methanone

ID: ALA4764774

PubChem CID: 162661224

Max Phase: Preclinical

Molecular Formula: C12H9N5O2

Molecular Weight: 255.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccccn2)nn1C(=O)c1ccco1

Standard InChI:  InChI=1S/C12H9N5O2/c13-12-15-10(8-4-1-2-6-14-8)16-17(12)11(18)9-5-3-7-19-9/h1-7H,(H2,13,15,16)

Standard InChI Key:  KJJKEALCQGNGKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   36.8960  -10.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8949  -11.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6029  -11.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3126  -11.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3097  -10.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6011   -9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0137   -9.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7615  -10.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3060   -9.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8947   -8.9560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0961   -9.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1190   -9.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2242   -8.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0366   -8.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7413   -7.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5841   -8.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3293   -8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2408   -7.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4408   -7.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  5  7  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764774

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.24

Molecular Weight (Monoisotopic): 255.0756

AlogP: 1.20

#Rotatable Bonds: 2

Polar Surface Area: 99.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.84

References

1. Korff M,Imberg L,Will JM,Bückreiß N,Kalinina SA,Wenzel BM,Kastner GA,Daniliuc CG,Barth M,Ovsepyan RA,Butov KR,Humpf HU,Lehr M,Panteleev MA,Poso A,Karst U,Steinmetzer T,Bendas G,Kalinin DV.  (2020)  Acylated 1H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action.,  63  (21): [PMID:33089691] [10.1021/acs.jmedchem.0c01635]

Source

Source(1):

• Scientific Literature